CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01609 (1840)

Formula C₂₁H₁₅N₃O₄

MW 373.37

InChIKey BOFQWVMAQOTZIW-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.7107

PSA 108.47

MR 103.236

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.48227

PM7_Total_Energy_ev -4519.7436

PM7_Electronic_Energy_ev -34814.61448

PM7_Dipole_Debye 2.02332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 371.76

PM7_COSMO_Volue_cubic_ang 419.01

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 3.2236538165983606

OPENEYE_Name 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid

SMILES c1ccc(c(c1)c2nc(n(n2)c3ccc(cc3)C(=O)O)c4ccccc4O)O

Canonical_SMILES OC(=O)c1ccc(cc1)n1nc(nc1c1ccccc1O)c1ccccc1O

InChI 1/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)/f/h27H

InChI_3D 1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,7,8,9,10,15,16,13,14,17,18,19,20,21,22,23,24,26,27,25,28/E:(9,10)(11,12)(27,28)/F:1,2,3,4,5,6,11,12,7,8,9,10,15,16,13,14,17,18,19,20,21,22,23,24,26,27,28,25/E:(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;s3;s4;d5;d6;s7d8;s9d10;d11s13;d12s14;s13;s14;s15;s19d20;d19;s16s20s23;d21;s17;s18;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s27;s28;/rC:2.1732,-1.5126,0;-4.1303,2.7843,0;1.7707,-2.4281,0;-4.8771,2.1192,0;1.5863,-.7029,0;-3.1791,2.4757,0;.363,4.0568,0;-1.372,4.0542,0;.3645,3.0516,0;-1.3705,3.049,0;.7712,-2.5349,0;-4.6706,1.1355,0;.5868,-.8097,0;-2.9726,1.4919,0;-.5053,4.553,0;-.5022,2.5426,0;.1742,-1.7263,0;-3.7173,.8168,0;;-1.308,.9518,0;-.5068,5.553,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.3584,6.0543,0;-.8202,-1.8325,0;-3.5118,-.1619,0;-1.3736,6.0517,0;2.6704,-1.4595,0;-4.233,3.2737,0;2.0659,-2.8317,0;-5.352,2.2756,0;1.7896,-.2461,0;-2.8071,2.8098,0;.7952,4.3081,0;-1.8051,4.3041,0;.7986,2.8036,0;-1.8039,2.7996,0;.57,-2.9926,0;-5.044,.803,0;-1.0227,-2.2897,0;-3.8843,-.4955,0;-1.3744,6.5517,0;

Duplicates DB01609

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01609.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01609.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01609.sdf

Formula	C₂₁H₁₅N₃O₄
MW	373.37
InChIKey	BOFQWVMAQOTZIW-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.7107
PSA	108.47
MR	103.236
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.48227
PM7_Total_Energy_ev	-4519.7436
PM7_Electronic_Energy_ev	-34814.61448
PM7_Dipole_Debye	2.02332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	371.76
PM7_COSMO_Volue_cubic_ang	419.01
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	3.2236538165983606
OPENEYE_Name	4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
SMILES	c1ccc(c(c1)c2nc(n(n2)c3ccc(cc3)C(=O)O)c4ccccc4O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)n1nc(nc1c1ccccc1O)c1ccccc1O
InChI	1/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)/f/h27H
InChI_3D	1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,7,8,9,10,15,16,13,14,17,18,19,20,21,22,23,24,26,27,25,28/E:(9,10)(11,12)(27,28)/F:1,2,3,4,5,6,11,12,7,8,9,10,15,16,13,14,17,18,19,20,21,22,23,24,26,27,28,25/E:(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;s3;s4;d5;d6;s7d8;s9d10;d11s13;d12s14;s13;s14;s15;s19d20;d19;s16s20s23;d21;s17;s18;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s27;s28;/rC:2.1732,-1.5126,0;-4.1303,2.7843,0;1.7707,-2.4281,0;-4.8771,2.1192,0;1.5863,-.7029,0;-3.1791,2.4757,0;.363,4.0568,0;-1.372,4.0542,0;.3645,3.0516,0;-1.3705,3.049,0;.7712,-2.5349,0;-4.6706,1.1355,0;.5868,-.8097,0;-2.9726,1.4919,0;-.5053,4.553,0;-.5022,2.5426,0;.1742,-1.7263,0;-3.7173,.8168,0;;-1.308,.9518,0;-.5068,5.553,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.3584,6.0543,0;-.8202,-1.8325,0;-3.5118,-.1619,0;-1.3736,6.0517,0;2.6704,-1.4595,0;-4.233,3.2737,0;2.0659,-2.8317,0;-5.352,2.2756,0;1.7896,-.2461,0;-2.8071,2.8098,0;.7952,4.3081,0;-1.8051,4.3041,0;.7986,2.8036,0;-1.8039,2.7996,0;.57,-2.9926,0;-5.044,.803,0;-1.0227,-2.2897,0;-3.8843,-.4955,0;-1.3744,6.5517,0;
Duplicates	DB01609
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01609.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01609.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01609.sdf